Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach

Trinuclear Ruthenium Clusters for Electrochemical Biosensor Development

Quantum Chemical Investigation of the Photovoltaic Properties of Conjugated Molecules Based Oligothiophene and Carbazole

The research in the organic π-conjugated molecules and polymers based on thiophenehas become one of the most interesting topics in the field of chemistry physics and materials science. These compounds have become the most promising materials for the optoelectronic device technology.. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing ...

investigation of (meta)discourse markers in elt coursebooks

the present study aimed to investigate representation of discourse markers and metadiscourse markers in conversations and readings of general elt coursebook series used in the language centers of iran. to this aim, four elt coursebooks popularly taught in language centers of this country were analyzed based on fung and carter’s (2007) framework regarding discourse markers and hyland’s (2005) fr...

Reconfigurable Quantum-Dot Molecules Created by Atom Manipulation.

Quantum-dot molecules were constructed on a semiconductor surface using atom manipulation by scanning tunneling microscopy (STM) at 5 K. The molecules consist of several coupled quantum dots, each of which comprises a chain of charged adatoms that electrostatically confines intrinsic surface-state electrons. The coupling takes place across tunnel barriers created reversibly using the STM tip. T...

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT).

An interaction between two atoms, bonded or non-bonded, consists of interatomic contributions: electrostatic energy, exchange energy and electronic correlation energy. Together with the intra-atomic energy of an atom, these contributions are the basic components of the Interacting Quantum Atom (IQA) energy decomposition scheme. Here, we investigate IQA's proper use in conjunction with an explic...